Navigation

HEAS Data Platform · Materials Science Database

Pr3Ge2Ir7

Alexandria ALEX

Alex-ID: agm024453382 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Ge2Ir7
Alex-ID
agm024453382
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.70
ų
Cell a
8.8381
Å
Cell b
8.8381
Å
Cell c
8.8381
Å
α angle
36.88
°
β angle
36.88
°
γ angle
36.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ge2Ir7
Pr
3.00 · 25.0%
Ge
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.6368
eV/atom
Corrected total energy
-93.2557
eV
Raw total energy
-93.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_68_spg146

Decomposition

PrGeIr2 PrIr3

Computed at

2025-05-16 09:05:03

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024453382).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024453382
data_agm024453382
_cell_length_a     8.83813
_cell_length_b     8.83813
_cell_length_c     8.83813
_cell_angle_alpha  36.87536
_cell_angle_beta   36.87536
_cell_angle_gamma  36.87536
_cell_volume       222.69596
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.14089 0.14089 0.14089 1.00000
  Pr3 Pr 0.85911 0.85911 0.85911 1.00000
  Ge1 Ge 0.33509 0.33509 0.33509 1.00000
  Ge2 Ge 0.66491 0.66491 0.66491 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07650 0.58079 0.58079 1.00000
  Ir3 Ir 0.58079 0.58079 0.07650 1.00000
  Ir4 Ir 0.58079 0.07650 0.58079 1.00000
  Ir5 Ir 0.92350 0.41921 0.41921 1.00000
  Ir6 Ir 0.41921 0.92350 0.41921 1.00000
  Ir7 Ir 0.41921 0.41921 0.92350 1.00000
Get direct link